unres.git
6 years agowham SAXS cutoff
Cezary Czaplewski [Sat, 27 Jan 2018 21:41:47 +0000 (22:41 +0100)]
wham SAXS cutoff

6 years agowsaxs0 and map
Cezary Czaplewski [Sat, 27 Jan 2018 13:19:26 +0000 (14:19 +0100)]
wsaxs0 and map

map working again

6 years agoSAXS cutoff saxs_cutoff.eq.0
Cezary Czaplewski [Mon, 8 Jan 2018 10:29:01 +0000 (11:29 +0100)]
SAXS cutoff saxs_cutoff.eq.0

6 years agoSAXS cutoff correct gradiend and cutoff scaling
Cezary Czaplewski [Wed, 3 Jan 2018 14:25:01 +0000 (15:25 +0100)]
SAXS cutoff correct gradiend and cutoff scaling

6 years agoSAXS cutoff correction
Cezary Czaplewski [Tue, 2 Jan 2018 19:18:56 +0000 (20:18 +0100)]
SAXS cutoff correction

6 years agoSAXS cutoff correction
Cezary Czaplewski [Tue, 2 Jan 2018 13:55:31 +0000 (14:55 +0100)]
SAXS cutoff correction

6 years agoDiL PARAM update
Cezary Czaplewski [Tue, 2 Jan 2018 12:32:29 +0000 (13:32 +0100)]
DiL PARAM update

6 years agoSAXS cutoff
Cezary Czaplewski [Tue, 2 Jan 2018 11:28:18 +0000 (12:28 +0100)]
SAXS cutoff

6 years agoxdrf2pdb D amino
Cezary Czaplewski [Fri, 22 Dec 2017 12:25:50 +0000 (13:25 +0100)]
xdrf2pdb D amino

6 years agoxdrf2pdb-m-mult time t_bath printout
Cezary Czaplewski [Thu, 21 Dec 2017 09:46:47 +0000 (10:46 +0100)]
xdrf2pdb-m-mult time t_bath printout

6 years agosaxs SCAL_RAD input parameter
Cezary Czaplewski [Thu, 21 Dec 2017 09:45:26 +0000 (10:45 +0100)]
saxs SCAL_RAD input parameter

6 years agoctest wham & cluster src-M
Cezary Czaplewski [Tue, 19 Dec 2017 21:55:25 +0000 (22:55 +0100)]
ctest wham & cluster src-M

6 years agosaxs and adam's corrections to multichain
Cezary Czaplewski [Sun, 17 Dec 2017 21:52:36 +0000 (22:52 +0100)]
saxs and adam's corrections to multichain

7 years agoxdrf2pdb-m MREMD no uconst_back
Cezary Czaplewski [Wed, 4 Oct 2017 18:01:02 +0000 (20:01 +0200)]
xdrf2pdb-m MREMD no uconst_back

7 years agopgf90 common cleaning
Cezary Czaplewski [Fri, 29 Sep 2017 20:41:02 +0000 (22:41 +0200)]
pgf90 common cleaning

7 years agocmake pgf90
Cezary Czaplewski [Fri, 29 Sep 2017 18:02:06 +0000 (20:02 +0200)]
cmake pgf90

7 years agoisnan_pgi
Cezary Czaplewski [Fri, 29 Sep 2017 17:34:14 +0000 (19:34 +0200)]
isnan_pgi

7 years agogfortran error
Cezary Czaplewski [Thu, 28 Sep 2017 19:03:01 +0000 (21:03 +0200)]
gfortran error

7 years agogfortran error
Cezary Czaplewski [Thu, 28 Sep 2017 17:11:14 +0000 (19:11 +0200)]
gfortran error

7 years agorm uscdiff
Cezary Czaplewski [Wed, 27 Sep 2017 21:05:58 +0000 (23:05 +0200)]
rm uscdiff

7 years agorm uscdiff
Cezary Czaplewski [Tue, 26 Sep 2017 21:22:47 +0000 (23:22 +0200)]
rm uscdiff

7 years agogfortran errors
Cezary Czaplewski [Tue, 26 Sep 2017 18:24:47 +0000 (20:24 +0200)]
gfortran errors

7 years agogfortran error
Cezary Czaplewski [Tue, 26 Sep 2017 17:46:06 +0000 (19:46 +0200)]
gfortran error

DATA statement has more variables than values

7 years agocmake config typo
Cezary Czaplewski [Tue, 26 Sep 2017 16:16:02 +0000 (18:16 +0200)]
cmake config typo

7 years agogfortran wham and cluster -mcmodel=medium
Cezary Czaplewski [Tue, 26 Sep 2017 16:06:11 +0000 (18:06 +0200)]
gfortran wham and cluster -mcmodel=medium

7 years agoimax0 not in gfortran
Cezary Czaplewski [Tue, 26 Sep 2017 14:57:47 +0000 (16:57 +0200)]
imax0 not in gfortran

7 years agodimensions
Cezary Czaplewski [Mon, 25 Sep 2017 21:39:47 +0000 (23:39 +0200)]
dimensions

7 years agofiles for opt-wtfsa-2 and chainbuild_ext
Cezary Czaplewski [Sat, 26 Aug 2017 18:38:18 +0000 (20:38 +0200)]
files for opt-wtfsa-2 and chainbuild_ext

7 years agoremd random start loop until low ene
Cezary Czaplewski [Fri, 25 Aug 2017 07:25:58 +0000 (09:25 +0200)]
remd random start loop until low ene

7 years agomultichain cleaning output
Cezary Czaplewski [Sat, 12 Aug 2017 19:12:13 +0000 (21:12 +0200)]
multichain cleaning output

7 years agomultichain cluster can select number of clusters instead of cutoff
Cezary Czaplewski [Sat, 12 Aug 2017 02:42:03 +0000 (04:42 +0200)]
multichain cluster can select number of clusters instead of cutoff

7 years agounres multichain extconf MD chainbuild
Cezary Czaplewski [Sat, 12 Aug 2017 01:42:47 +0000 (03:42 +0200)]
unres multichain extconf MD chainbuild

7 years agocompiler directive UNROLL(0) in eturn3
Cezary Czaplewski [Tue, 21 Mar 2017 13:03:04 +0000 (14:03 +0100)]
compiler directive UNROLL(0) in eturn3

necessary for correct gradient on Cray XC40 okeanos

7 years agocorrect gradient on cray okeanos
Cezary Czaplewski [Fri, 10 Mar 2017 20:11:31 +0000 (21:11 +0100)]
correct gradient on cray okeanos

7 years agoAdasko D-aminoacid correction
Cezary Czaplewski [Fri, 10 Mar 2017 19:51:22 +0000 (20:51 +0100)]
Adasko D-aminoacid correction

7 years agoctest src_MD-M ref ene and missing files
Cezary Czaplewski [Thu, 9 Mar 2017 13:45:28 +0000 (14:45 +0100)]
ctest src_MD-M ref ene and missing files

7 years agoctest src_MD-M corrections
Cezary Czaplewski [Thu, 9 Mar 2017 12:26:52 +0000 (13:26 +0100)]
ctest src_MD-M corrections

7 years agoctest checkgrad ref ene and limits
Cezary Czaplewski [Thu, 9 Mar 2017 10:21:35 +0000 (11:21 +0100)]
ctest checkgrad ref ene and limits

7 years agoctest checkgrad
Cezary Czaplewski [Sat, 4 Mar 2017 07:41:44 +0000 (08:41 +0100)]
ctest checkgrad

7 years agoctest
Cezary Czaplewski [Sat, 4 Mar 2017 06:04:18 +0000 (07:04 +0100)]
ctest

7 years agoctest ene multichain
Cezary Czaplewski [Sat, 4 Mar 2017 01:37:54 +0000 (02:37 +0100)]
ctest ene multichain

7 years agoctest too large output from some tests
Cezary Czaplewski [Fri, 3 Mar 2017 15:22:45 +0000 (16:22 +0100)]
ctest too large output from some tests

7 years agoctest multichain
Cezary Czaplewski [Fri, 3 Mar 2017 13:32:49 +0000 (14:32 +0100)]
ctest multichain

not finished, many failed tests

7 years agoctest wham cluster
Cezary Czaplewski [Thu, 2 Mar 2017 01:03:30 +0000 (02:03 +0100)]
ctest wham cluster

7 years agoctest energy homology test
Cezary Czaplewski [Tue, 28 Feb 2017 08:03:10 +0000 (09:03 +0100)]
ctest energy homology test

7 years agoctest correction
Cezary Czaplewski [Tue, 28 Feb 2017 07:07:24 +0000 (08:07 +0100)]
ctest correction

7 years agoctest correction
Cezary Czaplewski [Tue, 28 Feb 2017 06:23:25 +0000 (07:23 +0100)]
ctest correction

7 years agoctest dfa and homology
Cezary Czaplewski [Tue, 28 Feb 2017 05:32:38 +0000 (06:32 +0100)]
ctest dfa and homology

7 years agoctest corrections
Cezary Czaplewski [Mon, 27 Feb 2017 14:35:33 +0000 (15:35 +0100)]
ctest corrections

7 years agoctest minim cart test not working for prota.pdb using prota_unres.pdb
Cezary Czaplewski [Mon, 27 Feb 2017 08:12:35 +0000 (09:12 +0100)]
ctest minim cart test not working for prota.pdb using prota_unres.pdb

7 years agoctest checkgrad added
Cezary Czaplewski [Mon, 27 Feb 2017 07:24:29 +0000 (08:24 +0100)]
ctest checkgrad added

7 years ago checkgrad after minim with return code <> 4
Cezary Czaplewski [Mon, 27 Feb 2017 00:22:49 +0000 (01:22 +0100)]
 checkgrad after minim with return code <> 4

7 years agocluster wham src-M corrections to match unres energy
Cezary Czaplewski [Fri, 24 Feb 2017 06:26:04 +0000 (07:26 +0100)]
cluster wham src-M corrections to match unres energy

7 years agowham src-M corrections to match unres energy
Cezary Czaplewski [Fri, 24 Feb 2017 06:08:55 +0000 (07:08 +0100)]
wham src-M corrections to match unres energy

7 years agocheckgrad_inc added to input for checkgrad cart
Cezary Czaplewski [Thu, 23 Feb 2017 05:23:24 +0000 (06:23 +0100)]
checkgrad_inc added to input for checkgrad cart

7 years agohomology dihederal i-3 gradient correction src_MD
Cezary Czaplewski [Thu, 23 Feb 2017 00:42:52 +0000 (01:42 +0100)]
homology dihederal i-3 gradient correction src_MD

7 years agohomology dihederal i-3 gradient correction
Cezary Czaplewski [Wed, 22 Feb 2017 10:36:13 +0000 (11:36 +0100)]
homology dihederal i-3 gradient correction

7 years agofix checkgrad usampl conflict with homology
Cezary Czaplewski [Wed, 22 Feb 2017 09:38:36 +0000 (10:38 +0100)]
fix checkgrad usampl conflict with homology

7 years agocorrections to numerical and sccor analytical gradient
Cezary Czaplewski [Wed, 22 Feb 2017 08:32:24 +0000 (09:32 +0100)]
corrections to numerical and sccor analytical gradient

7 years agoenergy of unres src_MD-M match prerelease
Cezary Czaplewski [Thu, 16 Feb 2017 08:41:06 +0000 (09:41 +0100)]
energy of unres src_MD-M match prerelease

wham and cluster must be changed asap

8 years agoincrease to 20 max nset waga_homology(20)
Cezary Czaplewski [Wed, 14 Sep 2016 13:15:28 +0000 (15:15 +0200)]
increase to 20 max nset waga_homology(20)

8 years agoHOMOL_NSET in wham input keyword correction
Cezary Czaplewski [Tue, 13 Sep 2016 08:50:31 +0000 (10:50 +0200)]
HOMOL_NSET in wham input keyword correction

8 years agoLorentzian restraints on distances in cluster_wham
Cezary Czaplewski [Wed, 24 Aug 2016 20:20:32 +0000 (22:20 +0200)]
Lorentzian restraints on distances in cluster_wham

8 years agoLorentzian restraints on distances in wham
Cezary Czaplewski [Wed, 24 Aug 2016 13:00:23 +0000 (15:00 +0200)]
Lorentzian restraints on distances in wham

8 years agoLorenz restraints on distances
Cezary Czaplewski [Tue, 23 Aug 2016 11:19:16 +0000 (13:19 +0200)]
Lorenz restraints on distances

8 years agomultichain debug print removed (no fort.2 file)
Cezary Czaplewski [Mon, 4 Jul 2016 17:31:25 +0000 (19:31 +0200)]
multichain debug print removed (no fort.2 file)

8 years agomultichain maxres=1000
Cezary Czaplewski [Mon, 4 Jul 2016 10:31:21 +0000 (12:31 +0200)]
multichain maxres=1000

8 years agowham also in single chain ignores conf. energies>10E6
Cezary Czaplewski [Sun, 26 Jun 2016 13:25:10 +0000 (15:25 +0200)]
wham also in single chain ignores conf. energies>10E6

8 years agocorrection for idihconstr_end_homo, no differ in wham now
Cezary Czaplewski [Sun, 19 Jun 2016 14:35:49 +0000 (16:35 +0200)]
correction for idihconstr_end_homo, no differ in wham now

8 years agomultichain wham and cluster_wham use readpdb_template
Cezary Czaplewski [Tue, 14 Jun 2016 10:18:17 +0000 (12:18 +0200)]
multichain wham and cluster_wham use readpdb_template

reading of pdb templates the same as in unres/remd code
no diff in energy in wham now
no DEBUG in MREMD to save output space

8 years agocorrection to the last commit - cleaning of homo restraints
Cezary Czaplewski [Sat, 11 Jun 2016 17:25:58 +0000 (19:25 +0200)]
correction to the last commit - cleaning of homo restraints

8 years agomultichain wham ignores conf. energies>10E6 and speed up of starts
Cezary Czaplewski [Fri, 10 Jun 2016 22:09:49 +0000 (00:09 +0200)]
multichain wham ignores conf. energies>10E6 and speed up of starts
with homo restraints

8 years agosingle chain correction of dihedral homology restraints phi(i+3)
Cezary Czaplewski [Wed, 8 Jun 2016 12:01:29 +0000 (14:01 +0200)]
single chain correction of dihedral homology restraints phi(i+3)

8 years agounres src_MD max_template=25
Cezary Czaplewski [Wed, 8 Jun 2016 10:01:38 +0000 (12:01 +0200)]
unres src_MD max_template=25

8 years agointel compiler option correction for wham/src-M
Cezary Czaplewski [Wed, 25 May 2016 12:50:36 +0000 (14:50 +0200)]
intel compiler option correction for wham/src-M

8 years agominim and preminim in cart for large proteins
Cezary Czaplewski [Thu, 19 May 2016 09:26:32 +0000 (11:26 +0200)]
minim and preminim in cart for large proteins

8 years agostart_from_models working with multichain
Cezary Czaplewski [Thu, 19 May 2016 08:12:36 +0000 (10:12 +0200)]
start_from_models working with multichain

8 years agocorrection of dihedral homology restraints phi(i+3)
Cezary Czaplewski [Thu, 19 May 2016 07:38:09 +0000 (09:38 +0200)]
correction of dihedral homology restraints phi(i+3)

8 years agoMaxT_h=36
Cezary Czaplewski [Thu, 12 May 2016 17:45:18 +0000 (19:45 +0200)]
MaxT_h=36

8 years agothe first working version of multichain homology
Cezary Czaplewski [Thu, 12 May 2016 17:40:37 +0000 (19:40 +0200)]
the first working version of multichain homology

energy is consistend for unres, wham and cluster
but is not the same as for single chain unres

8 years agoPARAM update ext
Cezary Czaplewski [Tue, 10 May 2016 19:39:36 +0000 (21:39 +0200)]
PARAM update ext

8 years agoPARAM update ext
Cezary Czaplewski [Tue, 10 May 2016 19:34:57 +0000 (21:34 +0200)]
PARAM update ext

8 years agoupdate of PARAM - new maxliq and ext for src-M parameters
Cezary Czaplewski [Tue, 10 May 2016 19:07:23 +0000 (21:07 +0200)]
update of PARAM - new maxliq and ext for src-M parameters

8 years agoupdates from src_MD to src_MD-M for unres
Cezary Czaplewski [Tue, 10 May 2016 18:25:23 +0000 (20:25 +0200)]
updates from src_MD to src_MD-M for unres

8 years agodfa wham and cluster corrections
Cezary Czaplewski [Thu, 5 May 2016 18:43:38 +0000 (20:43 +0200)]
dfa wham and cluster corrections

8 years agoread2sigma in wham and cluster_wham
Cezary Czaplewski [Thu, 5 May 2016 17:09:44 +0000 (19:09 +0200)]
read2sigma in wham and cluster_wham

some other changes for dfa and energy to match unres

8 years agoDIST2_CUT correction
Cezary Czaplewski [Fri, 29 Apr 2016 20:33:23 +0000 (22:33 +0200)]
DIST2_CUT correction

affects also different set of restraints from different models
without DIST2_CUT

8 years agonext correction to last commit with DIST2_CUT
Cezary Czaplewski [Fri, 29 Apr 2016 17:46:49 +0000 (19:46 +0200)]
next correction to last commit with DIST2_CUT

8 years agocorrection to last commit with DIST2_CUT
Cezary Czaplewski [Fri, 29 Apr 2016 17:39:43 +0000 (19:39 +0200)]
correction to last commit with DIST2_CUT

8 years agoDIST2_CUT introduced for homology to remove restraints
Cezary Czaplewski [Fri, 29 Apr 2016 17:01:42 +0000 (19:01 +0200)]
DIST2_CUT introduced for homology to remove restraints

8 years agoctest -DUNRES_MPIRUN=1 for tryton
Cezary Czaplewski [Thu, 28 Apr 2016 09:28:43 +0000 (11:28 +0200)]
ctest -DUNRES_MPIRUN=1 for tryton

8 years agosigma read from *.sco without 0.5d0*(rescore_tmp+0.5d0)
Cezary Czaplewski [Fri, 29 Apr 2016 07:12:36 +0000 (09:12 +0200)]
sigma read from *.sco without 0.5d0*(rescore_tmp+0.5d0)

8 years agomremd with homology constrains can start each replica from random model
Cezary Czaplewski [Thu, 28 Apr 2016 21:59:25 +0000 (23:59 +0200)]
mremd with homology constrains can start each replica from random model

add keyword START_FROM_MODELS, works only with READ2SIGMA
and without rest on MD keyword card

8 years agoctest for src-M are off
Cezary Czaplewski [Thu, 28 Apr 2016 13:04:29 +0000 (15:04 +0200)]
ctest for src-M are off

multichain uses different parameter files

8 years agoctest for empty stat files
Cezary Czaplewski [Wed, 27 Apr 2016 19:03:45 +0000 (21:03 +0200)]
ctest for empty stat files

8 years agounres_pdb last dummy residue corrected as in prerelease
Cezary Czaplewski [Wed, 27 Apr 2016 17:39:14 +0000 (19:39 +0200)]
unres_pdb last dummy residue corrected as in prerelease

8 years agoctest copied from prerelease
Cezary Czaplewski [Wed, 27 Apr 2016 16:08:31 +0000 (18:08 +0200)]
ctest copied from prerelease

8 years agocmake -DUNRES_DFA to switch on DFA in unres
Cezary Czaplewski [Fri, 22 Apr 2016 17:46:21 +0000 (19:46 +0200)]
cmake -DUNRES_DFA to switch on DFA in unres

8 years agoconstr_homol corrections in wham and cluster_wham to match unres energy
Cezary Czaplewski [Tue, 12 Apr 2016 22:13:40 +0000 (00:13 +0200)]
constr_homol corrections in wham and cluster_wham to match unres energy

8 years agowham corrections
Cezary Czaplewski [Tue, 12 Apr 2016 20:45:04 +0000 (22:45 +0200)]
wham corrections